Density Functional Theory and the Kohn–Sham Equation

• The basic formulas of density functional theory (DFT) are derived, together with a discussion about the form and accuracy of different approximations to the energy functional used in DFT. Central concepts in DFT, like exchange and correlation hole, exchange and correlation energy, and the Kohn–Sham equation are presented. A short description about the historical development of density functional theory as also given.

Subject headings

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Keyword

Density Functional Theory

Electron Charge Density

Generalize Gradient Approximation

Local Density Approximation

Sham Equation

Publication and Content Type

vet (subject category)

kap (subject category)